4-amino-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine-5-carbonitrile

• ChemBase编号: 615528
• 分子式: C14H16N8
• 平均质量: 296.33044
• 单一同位素质量: 296.14979255
• SMILES: n1c(N2CCN(Cc3cncnc3)CC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1cncnc1
• InChI: InChI=1S/C14H16N8/c15-5-12-8-19-14(20-13(12)16)22-3-1-21(2-4-22)9-11-6-17-10-18-7-11/h6-8,10H,1-4,9H2,(H2,16,19,20)
• InChIKey: PRRWFAAPWPUTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine-5-carbonitrile
• 别名: 4-amino-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.76610684
• LogD (pH = 7.4): 0.07230204
• Log P: 0.10627544
• 摩尔折射率: 85.1594 cm^3
• 极化性: 30.480186 Å^3
• 极化表面积: 107.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.33
• LOG S: -0.79
• 极化表面积: 107.85 Å^2
• 可自由旋转的化学键: 3